#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:04:06 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567675
loop_
_publ_author_name
'Zhou, Tongliang'
'Gao, Pengcheng'
'Bisz, Elwira'
'Dziuk, Błażej'
'Lalancette, Roger'
'Szostak, Roman'
'Szostak, Michal'
_publ_section_title
;
 Well-defined, air- and moisture-stable
 palladium--imidazo[1,5-a]pyridin-3-ylidene complexes: a versatile
 catalyst platform for cross-coupling reactions by L-shaped NHC ligands
;
_journal_issue                   21
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6581
_journal_page_last               6589
_journal_paper_doi               10.1039/D2CY01136K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C40 H47 Cl N2 Pd'
_chemical_formula_weight         697.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1590(4)
_cell_length_b                   17.0852(8)
_cell_length_c                   29.6394(9)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8970
_cell_measurement_theta_min      1.9860
_cell_volume                     7170.0(4)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+6.6457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4542
_reflns_number_total             7049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy01136k2.cif
_cod_data_source_block           B32_a
_cod_depositor_comments
'Adding full bibliography for 1567672--1567675.cif.'
_cod_database_code               1567675
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.66692(2) 0.61998(2) 0.33912(2) 0.04765(12) Uani 1 1 d . . . . .
Cl1 Cl 0.59270(9) 0.73737(7) 0.31429(4) 0.0647(3) Uani 1 1 d . . . . .
N1 N 0.8506(2) 0.7147(2) 0.32525(11) 0.0428(8) Uani 1 1 d . . . . .
N2 N 0.8230(2) 0.6348(2) 0.27122(11) 0.0492(9) Uani 1 1 d . . . . .
C1 C 0.7925(3) 0.6547(3) 0.31352(13) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.9134(3) 0.7338(3) 0.28950(15) 0.0500(11) Uani 1 1 d . . . . .
C3 C 0.8950(3) 0.6823(3) 0.25622(15) 0.0561(12) Uani 1 1 d . . . . .
H3 H 0.9251 0.6793 0.2284 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8581(3) 0.7526(3) 0.36790(14) 0.0467(10) Uani 1 1 d . . . . .
C5 C 0.9177(3) 0.8135(3) 0.37035(16) 0.0581(12) Uani 1 1 d . . . . .
H5 H 0.9214 0.8410 0.3974 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9758(3) 0.8384(3) 0.33344(18) 0.0648(13) Uani 1 1 d . . . . .
H6 H 1.0137 0.8825 0.3365 0.078 Uiso 1 1 calc R U . . .
C7 C 0.9756(3) 0.7983(3) 0.29459(17) 0.0594(12) Uani 1 1 d . . . . .
H7 H 1.0158 0.8126 0.2712 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8156(3) 0.7130(2) 0.40828(13) 0.0454(10) Uani 1 1 d . . . . .
C9 C 0.8646(3) 0.6486(3) 0.42627(14) 0.0498(11) Uani 1 1 d . . . . .
C10 C 0.8285(3) 0.6121(3) 0.46460(16) 0.0605(12) Uani 1 1 d . . . . .
H10 H 0.8594 0.5682 0.4758 0.073 Uiso 1 1 calc R U . . .
C11 C 0.7487(4) 0.6385(3) 0.48654(15) 0.0642(13) Uani 1 1 d . . . . .
C12 C 0.7042(3) 0.7033(3) 0.46981(15) 0.0608(13) Uani 1 1 d . . . . .
H12 H 0.6511 0.7221 0.4847 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7358(3) 0.7430(3) 0.43063(14) 0.0499(11) Uani 1 1 d . . . . .
C14 C 0.9598(3) 0.6224(3) 0.40795(16) 0.0592(12) Uani 1 1 d . . . . .
H14 H 0.9633 0.6390 0.3763 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0382(4) 0.6640(4) 0.4333(2) 0.109(2) Uani 1 1 d . . . . .
H15A H 1.0983 0.6486 0.4212 0.163 Uiso 1 1 calc R U . . .
H15B H 1.0354 0.6502 0.4647 0.163 Uiso 1 1 calc R U . . .
H15C H 1.0307 0.7196 0.4302 0.163 Uiso 1 1 calc R U . . .
C16 C 0.9758(4) 0.5344(3) 0.40912(19) 0.0792(16) Uani 1 1 d . . . . .
H16A H 0.9261 0.5086 0.3929 0.119 Uiso 1 1 calc R U . . .
H16B H 0.9759 0.5167 0.4399 0.119 Uiso 1 1 calc R U . . .
H16C H 1.0354 0.5224 0.3954 0.119 Uiso 1 1 calc R U . . .
C17 C 0.7148(5) 0.5959(5) 0.5287(2) 0.104(2) Uani 1 1 d D . . . .
H17 H 0.6878 0.5489 0.5147 0.156 Uiso 1 1 calc R U . A 1
C18A C 0.7908(11) 0.5595(11) 0.5555(5) 0.128(5) Uani 0.5 1 d . U P B 1
H18A H 0.8167 0.5159 0.5393 0.192 Uiso 0.5 1 calc R U P B 1
H18B H 0.7656 0.5417 0.5838 0.192 Uiso 0.5 1 calc R U P B 1
H18C H 0.8396 0.5974 0.5610 0.192 Uiso 0.5 1 calc R U P B 1
C19A C 0.6374(15) 0.6233(11) 0.5505(6) 0.145(5) Uani 0.5 1 d . U P B 1
H19A H 0.5866 0.6299 0.5294 0.217 Uiso 0.5 1 calc R U P B 1
H19B H 0.6519 0.6728 0.5642 0.217 Uiso 0.5 1 calc R U P B 1
H19C H 0.6189 0.5867 0.5734 0.217 Uiso 0.5 1 calc R U P B 1
C18B C 0.6169(11) 0.5656(11) 0.5253(5) 0.136(6) Uani 0.5 1 d D U P B 2
H18D H 0.6016 0.5369 0.5522 0.204 Uiso 0.5 1 calc R U P B 2
H18E H 0.6118 0.5317 0.4996 0.204 Uiso 0.5 1 calc R U P B 2
H18F H 0.5738 0.6087 0.5220 0.204 Uiso 0.5 1 calc R U P B 2
C19B C 0.7585(16) 0.6205(11) 0.5676(6) 0.149(6) Uani 0.5 1 d . U P B 2
H19D H 0.7245 0.6642 0.5800 0.223 Uiso 0.5 1 calc R U P B 2
H19E H 0.8221 0.6361 0.5610 0.223 Uiso 0.5 1 calc R U P B 2
H19F H 0.7593 0.5785 0.5891 0.223 Uiso 0.5 1 calc R U P B 2
C20 C 0.6889(3) 0.8191(3) 0.41732(15) 0.0578(12) Uani 1 1 d . . . . .
H20 H 0.7069 0.8309 0.3861 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7274(4) 0.8848(3) 0.44753(18) 0.0743(15) Uani 1 1 d . . . . .
H21A H 0.7950 0.8863 0.4454 0.111 Uiso 1 1 calc R U . . .
H21B H 0.7094 0.8752 0.4783 0.111 Uiso 1 1 calc R U . . .
H21C H 0.7019 0.9341 0.4379 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5806(3) 0.8178(3) 0.41989(17) 0.0745(15) Uani 1 1 d . . . . .
H22A H 0.5557 0.8646 0.4065 0.112 Uiso 1 1 calc R U . . .
H22B H 0.5612 0.8149 0.4509 0.112 Uiso 1 1 calc R U . . .
H22C H 0.5571 0.7730 0.4039 0.112 Uiso 1 1 calc R U . . .
C23 C 0.7853(3) 0.5683(3) 0.24704(14) 0.0499(11) Uani 1 1 d . . . . .
C24 C 0.7093(3) 0.5787(3) 0.21796(14) 0.0547(12) Uani 1 1 d . . . . .
C25 C 0.6726(3) 0.5121(3) 0.19763(16) 0.0657(13) Uani 1 1 d . . . . .
H25 H 0.6215 0.5177 0.1782 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7083(4) 0.4379(3) 0.20497(18) 0.0726(15) Uani 1 1 d . . . . .
C27 C 0.7851(4) 0.4311(3) 0.23290(18) 0.0724(15) Uani 1 1 d . . . . .
H27 H 0.8109 0.3818 0.2376 0.087 Uiso 1 1 calc R U . . .
C28 C 0.8259(3) 0.4949(3) 0.25440(16) 0.0615(12) Uani 1 1 d . . . . .
C29 C 0.6691(4) 0.6579(3) 0.20848(17) 0.0738(15) Uani 1 1 d . . . . .
H29A H 0.7171 0.6908 0.1957 0.111 Uiso 1 1 calc R U . . .
H29B H 0.6466 0.6807 0.2361 0.111 Uiso 1 1 calc R U . . .
H29C H 0.6176 0.6532 0.1876 0.111 Uiso 1 1 calc R U . . .
C30 C 0.6634(5) 0.3664(4) 0.1837(2) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.6154 0.3826 0.1628 0.157 Uiso 1 1 calc R U . . .
H30B H 0.6356 0.3345 0.2068 0.157 Uiso 1 1 calc R U . . .
H30C H 0.7108 0.3369 0.1679 0.157 Uiso 1 1 calc R U . . .
C31 C 0.9114(4) 0.4844(3) 0.2844(2) 0.0917(19) Uani 1 1 d . . . . .
H31A H 0.9174 0.4302 0.2926 0.137 Uiso 1 1 calc R U . . .
H31B H 0.9040 0.5154 0.3112 0.137 Uiso 1 1 calc R U . . .
H31C H 0.9670 0.5009 0.2685 0.137 Uiso 1 1 calc R U . . .
C32 C 0.6977(4) 0.5031(3) 0.3539(2) 0.0832(17) Uani 1 1 d . . . . .
H32A H 0.6823 0.4651 0.3307 0.100 Uiso 1 1 calc R U . . .
H32B H 0.7576 0.4931 0.3686 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6234(4) 0.5270(3) 0.3817(2) 0.0752(16) Uani 1 1 d . . . . .
H33 H 0.6333 0.5309 0.4144 0.090 Uiso 1 1 calc R U . . .
C34 C 0.5399(4) 0.5557(3) 0.36276(18) 0.0687(14) Uani 1 1 d . . . . .
H34 H 0.5148 0.5206 0.3395 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4645(4) 0.5928(3) 0.3889(2) 0.0704(15) Uani 1 1 d . . . . .
C36 C 0.3770(5) 0.5945(6) 0.3715(2) 0.153(4) Uani 1 1 d . . . . .
H36 H 0.3670 0.5739 0.3429 0.184 Uiso 1 1 calc R U . . .
C37 C 0.3015(6) 0.6255(5) 0.3947(3) 0.144(3) Uani 1 1 d . U . . .
H37 H 0.2401 0.6191 0.3842 0.172 Uiso 1 1 calc R U . . .
C38 C 0.3197(6) 0.6668(5) 0.4344(3) 0.132(2) Uani 1 1 d . U . . .
H38 H 0.2722 0.6970 0.4474 0.159 Uiso 1 1 calc R U . . .
C39 C 0.4032(6) 0.6635(5) 0.4535(3) 0.128(2) Uani 1 1 d . U . . .
H39 H 0.4136 0.6854 0.4818 0.154 Uiso 1 1 calc R U . . .
C40 C 0.4776(4) 0.6254(5) 0.4297(3) 0.130(3) Uani 1 1 d . . . . .
H40 H 0.5372 0.6230 0.4428 0.156 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C32 100.12(19) . . ?
C1 Pd1 C33 134.32(19) . . ?
C32 Pd1 C33 38.74(19) . . ?
C1 Pd1 C34 167.30(19) . . ?
C32 Pd1 C34 68.3(2) . . ?
C33 Pd1 C34 37.47(18) . . ?
C1 Pd1 Cl1 91.43(12) . . ?
C32 Pd1 Cl1 164.06(18) . . ?
C33 Pd1 Cl1 133.38(15) . . ?
C34 Pd1 Cl1 99.02(15) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 127.9(3) . . ?
C2 N1 C4 120.7(3) . . ?
C1 N2 C3 112.5(4) . . ?
C1 N2 C23 122.2(4) . . ?
C3 N2 C23 125.2(4) . . ?
N1 C1 N2 103.3(3) . . ?
N1 C1 Pd1 131.1(3) . . ?
N2 C1 Pd1 123.2(3) . . ?
C3 C2 C7 134.9(4) . . ?
C3 C2 N1 106.0(4) . . ?
C7 C2 N1 119.2(4) . . ?
C2 C3 N2 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 N1 116.6(4) . . ?
C5 C4 C8 123.9(4) . . ?
N1 C4 C8 118.2(4) . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C9 C8 C13 120.2(4) . . ?
C9 C8 C4 117.2(4) . . ?
C13 C8 C4 122.3(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C14 119.0(4) . . ?
C8 C9 C14 122.2(4) . . ?
C11 C10 C9 122.6(4) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C17 122.6(5) . . ?
C10 C11 C17 119.2(5) . . ?
C11 C12 C13 122.6(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C8 C13 C12 117.7(4) . . ?
C8 C13 C20 122.9(4) . . ?
C12 C13 C20 119.1(4) . . ?
C15 C14 C9 109.5(4) . . ?
C15 C14 C16 110.0(4) . . ?
C9 C14 C16 114.5(4) . . ?
C15 C14 H14 107.5 . . ?
C9 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19A C17 C18A 118.5(11) . . ?
C19B C17 C18B 125.6(11) . . ?
C19A C17 C11 118.7(9) . . ?
C19B C17 C11 113.5(9) . . ?
C18A C17 C11 114.4(8) . . ?
C18B C17 C11 114.0(8) . . ?
C19A C17 H17 99.7 . . ?
C18A C17 H17 99.7 . . ?
C11 C17 H17 99.7 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C13 C20 C21 108.7(4) . . ?
C13 C20 C22 114.4(4) . . ?
C21 C20 C22 109.6(4) . . ?
C13 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.0(4) . . ?
C24 C23 N2 119.5(4) . . ?
C28 C23 N2 118.4(4) . . ?
C25 C24 C23 117.0(5) . . ?
C25 C24 C29 121.1(4) . . ?
C23 C24 C29 121.8(4) . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 C30 121.0(6) . . ?
C25 C26 C30 121.4(5) . . ?
C26 C27 C28 122.7(5) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C23 117.5(5) . . ?
C27 C28 C31 120.7(5) . . ?
C23 C28 C31 121.8(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Pd1 71.8(3) . . ?
C33 C32 H32A 116.4 . . ?
Pd1 C32 H32A 116.4 . . ?
C33 C32 H32B 116.4 . . ?
Pd1 C32 H32B 116.4 . . ?
H32A C32 H32B 113.4 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 Pd1 69.4(3) . . ?
C34 C33 Pd1 75.2(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
Pd1 C33 H33 119.6 . . ?
C33 C34 C35 123.8(5) . . ?
C33 C34 Pd1 67.4(3) . . ?
C35 C34 Pd1 122.9(4) . . ?
C33 C34 H34 112.0 . . ?
C35 C34 H34 112.0 . . ?
Pd1 C34 H34 112.0 . . ?
C36 C35 C40 117.7(6) . . ?
C36 C35 C34 118.6(6) . . ?
C40 C35 C34 123.7(6) . . ?
C35 C36 C37 122.2(8) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118.2(8) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 118.2(8) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C35 C40 C39 122.2(7) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.022(4) . ?
Pd1 C32 2.090(5) . ?
Pd1 C33 2.121(5) . ?
Pd1 C34 2.221(5) . ?
Pd1 Cl1 2.3809(12) . ?
N1 C1 1.359(5) . ?
N1 C2 1.421(5) . ?
N1 C4 1.425(5) . ?
N2 C1 1.369(5) . ?
N2 C3 1.376(5) . ?
N2 C23 1.445(5) . ?
C2 C3 1.347(6) . ?
C2 C7 1.419(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(6) . ?
C4 C8 1.500(6) . ?
C5 C6 1.433(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.340(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.406(6) . ?
C8 C13 1.407(6) . ?
C9 C10 1.394(6) . ?
C9 C14 1.520(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(6) . ?
C11 C17 1.523(7) . ?
C12 C13 1.417(6) . ?
C12 H12 0.9300 . ?
C13 C20 1.512(6) . ?
C14 C15 1.519(7) . ?
C14 C16 1.520(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19A 1.357(18) . ?
C17 C19B 1.377(18) . ?
C17 C18A 1.476(14) . ?
C17 C18B 1.483(13) . ?
C17 H17 0.9800 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20 C21 1.536(6) . ?
C20 C22 1.536(6) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.390(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.389(7) . ?
C24 C29 1.496(7) . ?
C25 C26 1.382(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(7) . ?
C26 C30 1.515(7) . ?
C27 C28 1.388(7) . ?
C27 H27 0.9300 . ?
C28 C31 1.513(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.397(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.398(7) . ?
C33 H33 0.9800 . ?
C34 C35 1.464(7) . ?
C34 H34 0.9800 . ?
C35 C36 1.343(8) . ?
C35 C40 1.344(8) . ?
C36 C37 1.375(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.313(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.425(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 2.7(4) . . . . ?
C4 N1 C1 N2 -172.4(4) . . . . ?
C2 N1 C1 Pd1 -159.9(3) . . . . ?
C4 N1 C1 Pd1 25.0(6) . . . . ?
C3 N2 C1 N1 -2.3(5) . . . . ?
C23 N2 C1 N1 174.7(3) . . . . ?
C3 N2 C1 Pd1 162.1(3) . . . . ?
C23 N2 C1 Pd1 -20.9(5) . . . . ?
C1 N1 C2 C3 -2.3(5) . . . . ?
C4 N1 C2 C3 173.2(4) . . . . ?
C1 N1 C2 C7 176.2(4) . . . . ?
C4 N1 C2 C7 -8.3(6) . . . . ?
C7 C2 C3 N2 -177.3(5) . . . . ?
N1 C2 C3 N2 0.8(5) . . . . ?
C1 N2 C3 C2 0.9(5) . . . . ?
C23 N2 C3 C2 -176.0(4) . . . . ?
C1 N1 C4 C5 -176.5(4) . . . . ?
C2 N1 C4 C5 8.8(6) . . . . ?
C1 N1 C4 C8 15.6(6) . . . . ?
C2 N1 C4 C8 -159.1(4) . . . . ?
N1 C4 C5 C6 -3.3(7) . . . . ?
C8 C4 C5 C6 163.9(4) . . . . ?
C4 C5 C6 C7 -3.0(8) . . . . ?
C5 C6 C7 C2 3.6(7) . . . . ?
C3 C2 C7 C6 179.8(5) . . . . ?
N1 C2 C7 C6 1.9(6) . . . . ?
C5 C4 C8 C9 -91.7(5) . . . . ?
N1 C4 C8 C9 75.3(5) . . . . ?
C5 C4 C8 C13 81.7(6) . . . . ?
N1 C4 C8 C13 -111.4(4) . . . . ?
C13 C8 C9 C10 4.5(6) . . . . ?
C4 C8 C9 C10 178.1(4) . . . . ?
C13 C8 C9 C14 -169.7(4) . . . . ?
C4 C8 C9 C14 3.8(6) . . . . ?
C8 C9 C10 C11 -2.6(7) . . . . ?
C14 C9 C10 C11 171.9(4) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C9 C10 C11 C17 -179.1(5) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C17 C11 C12 C13 180.0(5) . . . . ?
C9 C8 C13 C12 -3.6(6) . . . . ?
C4 C8 C13 C12 -176.8(4) . . . . ?
C9 C8 C13 C20 170.3(4) . . . . ?
C4 C8 C13 C20 -2.9(6) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C11 C12 C13 C20 -173.5(4) . . . . ?
C10 C9 C14 C15 -83.9(6) . . . . ?
C8 C9 C14 C15 90.3(5) . . . . ?
C10 C9 C14 C16 40.2(6) . . . . ?
C8 C9 C14 C16 -145.6(4) . . . . ?
C12 C11 C17 C19A -0.1(16) . . . . ?
C10 C11 C17 C19A 178.6(13) . . . . ?
C12 C11 C17 C19B -93.5(13) . . . . ?
C10 C11 C17 C19B 85.2(13) . . . . ?
C12 C11 C17 C18A -147.9(10) . . . . ?
C10 C11 C17 C18A 30.9(13) . . . . ?
C12 C11 C17 C18B 59.3(13) . . . . ?
C10 C11 C17 C18B -121.9(11) . . . . ?
C8 C13 C20 C21 -95.9(5) . . . . ?
C12 C13 C20 C21 78.0(5) . . . . ?
C8 C13 C20 C22 141.2(4) . . . . ?
C12 C13 C20 C22 -44.9(6) . . . . ?
C1 N2 C23 C24 92.3(5) . . . . ?
C3 N2 C23 C24 -91.1(5) . . . . ?
C1 N2 C23 C28 -86.6(5) . . . . ?
C3 N2 C23 C28 90.0(5) . . . . ?
C28 C23 C24 C25 2.5(7) . . . . ?
N2 C23 C24 C25 -176.4(4) . . . . ?
C28 C23 C24 C29 -177.0(4) . . . . ?
N2 C23 C24 C29 4.2(6) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C29 C24 C25 C26 179.2(5) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C24 C25 C26 C30 177.3(5) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C30 C26 C27 C28 -177.5(5) . . . . ?
C26 C27 C28 C23 0.5(8) . . . . ?
C26 C27 C28 C31 -179.2(5) . . . . ?
C24 C23 C28 C27 -2.6(7) . . . . ?
N2 C23 C28 C27 176.3(4) . . . . ?
C24 C23 C28 C31 177.2(5) . . . . ?
N2 C23 C28 C31 -4.0(7) . . . . ?
Pd1 C32 C33 C34 57.7(5) . . . . ?
C32 C33 C34 C35 -170.4(5) . . . . ?
Pd1 C33 C34 C35 -115.4(5) . . . . ?
C32 C33 C34 Pd1 -55.0(4) . . . . ?
C33 C34 C35 C36 -158.0(6) . . . . ?
Pd1 C34 C35 C36 118.9(6) . . . . ?
C33 C34 C35 C40 21.8(9) . . . . ?
Pd1 C34 C35 C40 -61.3(8) . . . . ?
C40 C35 C36 C37 -2.4(12) . . . . ?
C34 C35 C36 C37 177.4(7) . . . . ?
C35 C36 C37 C38 9.8(14) . . . . ?
C36 C37 C38 C39 -12.7(14) . . . . ?
C37 C38 C39 C40 8.2(14) . . . . ?
C36 C35 C40 C39 -2.5(12) . . . . ?
C34 C35 C40 C39 177.7(6) . . . . ?
C38 C39 C40 C35 -0.5(13) . . . . ?
